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Compound Detail

CHEMBL4290675

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O=C(Nc1ccncc1)Nc1ccnc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290675
Phase Preclinical
Structure Type MOL
InChI Key HFIPFTAKXMECCX-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.7
MW (Da)
2.77
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9ClN4O
MW 248.67
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 6.11
Kd 3 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.06 6.705 87.0 2
Transcription activator BRG1
CHEMBL3085620
 Kd 6.55 6.55 280.0 1
Transcription activator BRG1
CHEMBL3085620
 IC50 6.11 6.11 770.0 1
Probable global transcription activator SNF2L2
CHEMBL2362979
 IC50 5.96 5.525 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Probable global transcription activator SNF2L2 Kd = 87.0 nM 7.06 Binding affinity to N-terminal avi-tagged BRM ATPase-SnAC domain (unknown origin... 30339381
Transcription activator BRG1 Kd = 280.0 nM 6.55 Binding affinity to His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown... 30339381
Probable global transcription activator SNF2L2 Kd = 450.0 nM 6.35 Binding affinity to N-terminal avi-tagged BRM ATPase-SnAC domain (unknown origin... 30339381
Transcription activator BRG1 IC50 = 770.0 nM 6.11 Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (u... 30339381
Probable global transcription activator SNF2L2 IC50 = 1100.0 nM 5.96 Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 res... 30339381
Probable global transcription activator SNF2L2 IC50 = 8100.0 nM 5.09 Inhibition of full length BRM ATPase (1 to 1572 residues) (unknown origin) expre... 30339381

Literature References

PubMed DOI Target Context # Activities
30339381 10.1021/acs.jmedchem.8b01318 Probable global transcription activator SNF2L2 6
30339381 10.1021/acs.jmedchem.8b01318 Transcription activator BRG1 4
30339381 10.1021/acs.jmedchem.8b01318 No relevant target 2

Data from ChEMBL 36 via Core Engine